phono3py/README.md

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phono3py

A simulation package of phonon-phonon interaction related properties. Phono3py user documentation is found at http://phonopy.github.io/phono3py/.

Mailing list for questions

Usual phono3py questions should be sent to phonopy mailing list (https://sourceforge.net/p/phonopy/mailman/).

Development

The development of phono3py is managed on the develop branch of github phono3py repository.

  • Github issues is the place to discuss about phono3py issues.

  • Github pull request is the place to request merging source code.

  • Python 3.7 is the minimum requirement.

  • Formatting is written in pyproject.toml.

  • Not strictly, but VSCode's settings.json may be written like

    "python.linting.flake8Enabled": true,
    "python.linting.flake8Args": ["--max-line-length=88", "--ignore=E203,W503"],
    "python.linting.enabled": true,
    "python.linting.pylintEnabled": false,
    "python.linting.mypyEnabled": true,
    "python.linting.pycodestyleEnabled": false,
    "python.linting.pydocstyleEnabled": true,
    "python.formatting.provider": "black",
    "python.formatting.blackArgs": ["--line-length=88"],
    "python.sortImports.args": ["--profile", "black"],
    "[python]": {
        "editor.codeActionsOnSave": {
        "source.organizeImports": true
      },
    }
    
  • Use of pre-commit (https://pre-commit.com/) is encouraged.

    • Installed by pip install pre-commit, conda install pre_commit or see https://pre-commit.com/#install.
    • pre-commit hook is installed by pre-commit install.
    • pre-commit hook is run by pre-commit run --all-files.

Documentation

Phono3py user documentation is written using python sphinx. The source files are stored in doc directory. Please see how to write the documentation at doc/README.md.

How to run tests

You need pytest. At home directory of phono3py after setup,

% pytest